Spectrum CCMSLIB00000425014 for Lipothiazole B

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
25280058
InChI=1S/C18H27N3O4S/c1-3-4-5-6-7-8-17-21-14(12-26-17)9-10-15(22)19-11-16(23)20-13(2)18(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/b10-9+
C18H27N3O4S
381.172227344
O=C(O)C(N=C(O)CN=C(O)C=CC=1N=C(SC1)CCCCCCC)C
HQXAVJAVLMJBRC-MDZDMXLPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
qTof
381.172
1
f.thho/ReferenceSpectra/LipothiazoleB_maxis4G.mgf;
MS2
GNPS-LIBRARY
lfnothias, Thomas Hoffmann, Rolf Mueller
positive
0.9572822526051878
0.2737824059512948
382.18
[M+H]+
0.5163640169926593 ppm
-1.9734400001425456E-4 Da